1,4-dibromo-2,5-bis[2-bromo-4,5-bis[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]benzene

C54H30Br4F12 — CID 76563619

IUPAC1,4-dibromo-2,5-bis[2-bromo-4,5-bis[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]benzene
SMILESFC(F)(F)c1ccc(C=Cc2cc(Br)c(-c3cc(Br)c(-c4cc(C=Cc5ccc(C(F)(F)F)cc5)c(C=Cc5ccc(C(F)(F)F)cc5)cc4Br)cc3Br)cc2C=Cc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C54H30Br4F12/c55-47-27-37(15-3-33-9-21-41(22-10-33)53(65,66)67)35(13-1-31-5-17-39(18-6-31)51(59,60)61)25-43(47)45-29-50(58)46(30-49(45)57)44-26-36(14-2-32-7-19-40(20-8-32)52(62,63)64)38(28-48(44)56)16-4-34-11-23-42(24-12-34)54(68,69)70/h1-30H
InChIKeyFZMOSOYOLYKOGN-UHFFFAOYSA-N
MW1226.43 g/mol
LogP20.83
Rot. Bonds10

About 1,4-dibromo-2,5-bis[2-bromo-4,5-bis[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]benzene

1,4-dibromo-2,5-bis[2-bromo-4,5-bis[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]benzene (PubChem CID 76563619) has the molecular formula C54H30Br4F12 and a molecular weight of 1226.43 g/mol. Its IUPAC name is 1,4-dibromo-2,5-bis[2-bromo-4,5-bis[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]benzene.

Molecular Properties

Compound Name1,4-dibromo-2,5-bis[2-bromo-4,5-bis[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]benzene
PubChem CID76563619
Molecular FormulaC54H30Br4F12
Molecular Weight1226.43 g/mol
Exact Mass1221.89
IUPAC Name1,4-dibromo-2,5-bis[2-bromo-4,5-bis[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]benzene
SMILESFC(F)(F)c1ccc(C=Cc2cc(Br)c(-c3cc(Br)c(-c4cc(C=Cc5ccc(C(F)(F)F)cc5)c(C=Cc5ccc(C(F)(F)F)cc5)cc4Br)cc3Br)cc2C=Cc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C54H30Br4F12/c55-47-27-37(15-3-33-9-21-41(22-10-33)53(65,66)67)35(13-1-31-5-17-39(18-6-31)51(59,60)61)25-43(47)45-29-50(58)46(30-49(45)57)44-26-36(14-2-32-7-19-40(20-8-32)52(62,63)64)38(28-48(44)56)16-4-34-11-23-42(24-12-34)54(68,69)70/h1-30H
InChIKeyFZMOSOYOLYKOGN-UHFFFAOYSA-N
XLogP20.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001226.43
LogP ≤ 520.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

6-Bromobenzo(a)pyrene
CID 30545
Pyrene, 1,6-Dibromo-
CID 176470
6,12-Dibromochrysene
CID 3286225
10,10'-Dibromo-9,9'-bianthracene
CID 15195999
9-Bromo-10-(naphthalen-2-yl)anthracene
CID 16116263
AR-M 1 3-Bromophenanthro(3,4-C)phenanthrene
CID 4379448
9-([1,1'-Biphenyl]-4-yl)-10-bromoanthracene
CID 21076372
9-([1,1':3',1''-Terphenyl]-5'-yl)-10-bromoanthracene
CID 23067325
3-Bromo-3',4',5'-triphenyl-1,1':2',1''-terphenyl
CID 71405867
1-Bromo-2-[[2-bromo-4-phenyl-6-(trifluoromethyl)phenyl]methyl]-5-phenyl-3-(trifluoromethyl)benzene
CID 86223160
1,8-Dibromopyrene
CID 181577
2-Bromo-9,10-di(naphthalen-2-yl)anthracene
CID 22247157

Frequently Asked Questions

What is the IUPAC name of 1,4-dibromo-2,5-bis[2-bromo-4,5-bis[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]benzene?
The IUPAC name of 1,4-dibromo-2,5-bis[2-bromo-4,5-bis[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]benzene (CID 76563619) is 1,4-dibromo-2,5-bis[2-bromo-4,5-bis[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]benzene.
What is the SMILES notation for 1,4-dibromo-2,5-bis[2-bromo-4,5-bis[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]benzene?
The canonical SMILES for 1,4-dibromo-2,5-bis[2-bromo-4,5-bis[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]benzene is FC(F)(F)c1ccc(C=Cc2cc(Br)c(-c3cc(Br)c(-c4cc(C=Cc5ccc(C(F)(F)F)cc5)c(C=Cc5ccc(C(F)(F)F)cc5)cc4Br)cc3Br)cc2C=Cc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 1,4-dibromo-2,5-bis[2-bromo-4,5-bis[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]benzene?
The InChIKey is FZMOSOYOLYKOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H30Br4F12/c55-47-27-37(15-3-33-9-21-41(22-10-33)53(65,66)67)35(13-1-31-5-17-39(18-6-31)51(59,60)61)25-43(47)45-29-50(58)46(30-49(45)57)44-26-36(14-2-32-7-19-40(20-8-32)52(62,63)64)38(28-48(44)56)16-4-34-11-23-42(24-12-34)54(68,69)70/h1-30H.
What are the key properties of 1,4-dibromo-2,5-bis[2-bromo-4,5-bis[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]benzene?
1,4-dibromo-2,5-bis[2-bromo-4,5-bis[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]benzene has a molecular weight of 1226.43 g/mol, XLogP of 20.83, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibromo-2,5-bis[2-bromo-4,5-bis[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]benzene is sourced from PubChem (CID 76563619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).